2-(methylsulfanyl)ethyl 2-methylprop-2-enoate

• ChemBase ID: 146292
• Molecular Formular: C7H12O2S
• Molecular Mass: 160.23398
• Monoisotopic Mass: 160.05580062
• SMILES: CC(=C)C(=O)OCCSC
• Canonical SMILES: CSCCOC(=O)C(=C)C
• InChI: InChI=1S/C7H12O2S/c1-6(2)7(8)9-4-5-10-3/h1,4-5H2,2-3H3
• InChIKey: MLGMNVSTCSILMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-(methylsulfanyl)ethyl 2-methylprop-2-enoate
• Synonyms: 2-(Methylthio)ethyl methacrylate; 2-(甲硫基)甲丙烯酰酸乙酯

Database IDs

• CAS Number: 14216-23-0
• MDL Number: MFCD00209604
• PubChem SID: 24866489; 162240490
• PubChem CID: 3532725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1000943
• LogD (pH = 7.4): 2.1000943
• Log P: 2.1000943
• Molar Refractivity: 43.5435 cm^3
• Polarizability: 17.210278 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38 °C/0.06 mmHg(lit.)
• Flash Point: 190 °F; 88 °C
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.48(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Linear Formula: H2C=C(CH3)CO2CH2CH2SCH3

DETAILS

Sigma Aldrich - 423335

Packaging
1, 5 g in glass bottle